WITHDRAWN: Hydrogen molecule detection based on Ti-embedded single vacancy defective stanene monolayer as an appropriate sensing material: A DFT study

Abstract

Abstract Density functional theory calculations were carried out to investigate the interaction between hydrogen molecule and pristine/Ti-embedded defective stanene nanosheets. Ti embedding in stanene provides a satisfied surface for hydrogen molecule adsorption and sensing as can be evidenced by the enhanced adsorption energy on the Ti-embedded stanene system. The van der Waals (vdW) interactions were included to obtain the stable geometrical structures of stanene monolayers with adsorbed hydrogen molecules. Both pure and Ti-embedded stanene nanosensors exhibited semiconducting behavior as confirmed by the electronic band structure diagrams. Besides, the Ti doping provides a band gap opening for stanene at the Fermi level. The charge density difference and total electron density plots also revealed the accumulation of electron density on the adsorbed hydrogen molecule. Furthermore, there are electron depletion between the hydrogen molecule and stanene nanosheet, indicating the weak physical interaction between them. The work function was slightly reduced after doping of Ti atom, as well as the binding of hydrogen molecules on the Ti-embedded stanene sensors. The calculated recovery time values showed the unique reusability of the stanene based hydrogen molecule sensors. These insights would be quite relevant to the rational design of novel Ti-embedded stanene based sensors for hydrogen molecule detection.